ptosco ec8eb5a1bf - Changed all occurrences of RDKit::PI into M_PI ...

- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
  with respect to usage of pow(x, 2) vs x*x in
  Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
  replaced with portable "cmake -E tar xzf" command
  in Code/ForceField/MMFF/CMakeLists.txt

2013-09-20 17:45:41 +02:00

..

test_data

handle isotopic H better from ctabs

2013-08-23 12:59:09 +02:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

CMakeLists.txt

merge in a set of changes from Riccardo V. to install .h files as well;

2010-09-04 14:07:22 +00:00

FileParsers.h

fix and test issue 3477283

2012-01-22 09:40:54 +00:00

FileParserUtils.h

Fixes #88

2013-08-21 20:45:54 +02:00

ForwardSDMolSupplier.cpp

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

mol1.cdxml

initial import

2006-05-06 22:20:08 +00:00

Mol2FileParser.cpp

fix and test Issue3399798

2011-08-30 09:13:07 +00:00

mol.py

initial import

2006-05-06 22:20:08 +00:00

MolFileParser.cpp

Fixes #82

2013-08-23 09:18:04 +02:00

MolFileStereochem.cpp

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

MolFileStereochem.h

update copyright statements

2010-09-26 17:04:37 +00:00

MolFileWriter.cpp

initial pass at this

2013-07-15 17:04:15 +02:00

MolSupplier.h

typo

2013-01-08 20:10:35 +00:00

MolWriters.h

fix issue 3480790

2012-01-28 06:04:42 +00:00

SDMolSupplier.cpp

fix and test GitHub issue 19

2013-04-21 05:22:57 +00:00

SDWriter.cpp

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

SmilesMolSupplier.cpp

fix a problem with stream state that occurs with g++ 4.6.0 (report and patch from Riccardo V.)

2011-08-15 05:40:34 +00:00

SmilesWriter.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TDTMolSupplier.cpp

remove some warnings from clang.

2013-03-29 17:22:28 +00:00

TDTWriter.cpp

add return vals for getProps on ROMol, Atom, and Bond;

2013-07-20 06:07:19 -04:00

test1.cpp

handle isotopic H better from ctabs

2013-08-23 12:59:09 +02:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testMol2ToMol.cpp

fix and test Issue3399798

2011-08-30 09:13:07 +00:00

testMolSupplier.cpp

Fixes #88

2013-08-21 20:45:54 +02:00

testMolWriter.cpp

initial pass at this

2013-07-15 17:04:15 +02:00

testTpls.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileParser.cpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

TplFileWriter.cpp

update copyright statements

2010-09-26 17:04:37 +00:00